C27H28O16 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)5JCF
FormulaC27H28O16
IUPAC InChI Key
DAWXNKFHSGLRPS-GITBQHOYSA-N
IUPAC InChI
InChI=1S/C27H28O16/c28-6-13-18(31)21(34)23(36)26(42-13)40-11-3-1-2-9-15(11)20(33)16-10(17(9)30)4-8(25(38)39)5-12(16)41-27-24(37)22(35)19(32)14(7-29)43-27/h1-5,13-14,18-19,21-24,26-29,31-32,34-37H,6-7H2,(H,38,39)/t13-,14-,18+,19+,21-,22+,23-,24-,26-,27-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cc(cc2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O
Number of atoms71
Net Charge0
Forcefieldmultiple
Molecule ID462967
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:06:12 (hh:mm:ss)

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